9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide

C22H19IN6 — CID 11990932

IUPAC9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide
SMILES[I-].c1ccc(Cn2cnc3c(-n4cc[n+](Cc5ccccc5)c4)ncnc32)cc1
InChIInChI=1S/C22H19N6.HI/c1-3-7-18(8-4-1)13-26-11-12-27(17-26)21-20-22(24-15-23-21)28(16-25-20)14-19-9-5-2-6-10-19;/h1-12,15-17H,13-14H2;1H/q+1;/p-1
InChIKeyPBNZCTLFFYDKHF-UHFFFAOYSA-M
MW494.34 g/mol
LogP0.01
Rot. Bonds5

About 9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide

9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide (PubChem CID 11990932) has the molecular formula C22H19IN6 and a molecular weight of 494.34 g/mol. Its IUPAC name is 9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide.

Molecular Properties

Compound Name9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide
PubChem CID11990932
Molecular FormulaC22H19IN6
Molecular Weight494.34 g/mol
Exact Mass494.07
IUPAC Name9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide
SMILES[I-].c1ccc(Cn2cnc3c(-n4cc[n+](Cc5ccccc5)c4)ncnc32)cc1
InChIInChI=1S/C22H19N6.HI/c1-3-7-18(8-4-1)13-26-11-12-27(17-26)21-20-22(24-15-23-21)28(16-25-20)14-19-9-5-2-6-10-19;/h1-12,15-17H,13-14H2;1H/q+1;/p-1
InChIKeyPBNZCTLFFYDKHF-UHFFFAOYSA-M
XLogP0.01
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
CID 12067796
9-benzyl-6-isocyanopurine
CID 18683091
1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 71740773
1-(9-benzylpurin-6-yl)-2-phenylethanol
CID 175378937
trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid
CID 24895799
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
(Z)-4-(9-benzylpurin-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 15956342
9-benzyl-N-cyclopropylpurin-6-amine
CID 14022446
9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide
CID 57391753
methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185
1-(9-benzylpurin-6-yl)-2-phenylsulfanylethanol
CID 25136633

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide?
The IUPAC name of 9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide (CID 11990932) is 9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide.
What is the SMILES notation for 9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide?
The canonical SMILES for 9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide is [I-].c1ccc(Cn2cnc3c(-n4cc[n+](Cc5ccccc5)c4)ncnc32)cc1.
What is the InChIKey of 9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide?
The InChIKey is PBNZCTLFFYDKHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19N6.HI/c1-3-7-18(8-4-1)13-26-11-12-27(17-26)21-20-22(24-15-23-21)28(16-25-20)14-19-9-5-2-6-10-19;/h1-12,15-17H,13-14H2;1H/q+1;/p-1.
What are the key properties of 9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide?
9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide has a molecular weight of 494.34 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide is sourced from PubChem (CID 11990932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).